REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1de7_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.997 174.990 0.012 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.175 109.983 108.800 0.014 0.000 2.189 2 G HA2 -0.200 3.765 3.960 0.008 0.000 0.267 2 G HA3 -0.200 3.765 3.960 0.008 0.000 0.267 2 G C -0.300 174.613 174.900 0.021 0.000 0.975 2 G CA 0.713 45.821 45.100 0.014 0.000 0.644 2 G HN 1.368 nan 8.290 nan 0.000 0.537 3 L N 0.891 122.130 121.223 0.027 0.000 2.276 3 L HA 0.496 4.841 4.340 0.008 0.000 0.286 3 L C 0.742 177.644 176.870 0.054 0.000 1.024 3 L CA -0.896 53.967 54.840 0.038 0.000 0.826 3 L CB 1.290 43.367 42.059 0.030 0.000 1.211 3 L HN 0.079 nan 8.230 nan 0.000 0.422 4 R N 4.049 124.601 120.500 0.086 0.000 2.267 4 R HA 0.179 4.524 4.340 0.008 0.000 0.319 4 R C -1.642 174.720 176.300 0.102 0.000 1.067 4 R CA -1.604 54.570 56.100 0.123 0.000 0.936 4 R CB 0.722 31.159 30.300 0.227 0.000 1.006 4 R HN 0.311 nan 8.270 nan 0.000 0.452 5 P HA -0.200 nan 4.420 nan 0.000 0.217 5 P C 0.550 177.828 177.300 -0.037 0.000 1.151 5 P CA 1.416 64.524 63.100 0.012 0.000 0.849 5 P CB 0.234 31.938 31.700 0.006 0.000 0.787 6 L N -4.534 116.644 121.223 -0.076 0.000 2.607 6 L HA 0.148 4.493 4.340 0.008 0.000 0.228 6 L C 1.211 177.713 176.870 -0.613 0.000 1.123 6 L CA 0.295 54.945 54.840 -0.316 0.000 0.890 6 L CB -0.131 41.691 42.059 -0.394 0.000 1.103 6 L HN -0.032 nan 8.230 nan 0.000 0.468 7 F N -0.695 119.255 119.950 -0.000 0.000 2.043 7 F HA 0.132 4.659 4.527 -0.000 0.000 0.236 7 F C 2.189 177.989 175.800 -0.000 0.000 1.117 7 F CA -0.167 57.833 58.000 -0.000 0.000 1.263 7 F CB -0.154 38.846 39.000 -0.000 0.000 1.642 7 F HN -0.277 nan 8.300 nan 0.000 0.518 8 E N 1.001 121.319 120.200 0.196 0.000 2.051 8 E HA -0.130 4.225 4.350 0.008 0.000 0.192 8 E C 1.780 178.415 176.600 0.058 0.000 0.991 8 E CA 1.229 57.691 56.400 0.103 0.000 0.799 8 E CB -0.205 29.542 29.700 0.077 0.000 0.748 8 E HN 0.046 nan 8.360 nan 0.000 0.449 9 K N 0.471 120.899 120.400 0.046 0.000 2.442 9 K HA -0.057 4.268 4.320 0.008 0.000 0.198 9 K C 0.960 177.560 176.600 0.000 0.000 1.044 9 K CA 0.796 57.094 56.287 0.019 0.000 0.948 9 K CB 0.088 32.596 32.500 0.013 0.000 0.762 9 K HN 0.096 nan 8.250 nan 0.000 0.472 10 K N -0.049 120.346 120.400 -0.009 0.000 2.414 10 K HA 0.125 4.450 4.320 0.008 0.000 0.204 10 K C -0.153 176.442 176.600 -0.009 0.000 1.026 10 K CA -0.021 56.249 56.287 -0.028 0.000 1.108 10 K CB 0.647 33.100 32.500 -0.078 0.000 0.855 10 K HN -0.124 nan 8.250 nan 0.000 0.517 11 S N 0.844 116.554 115.700 0.018 0.000 3.521 11 S HA -0.167 4.308 4.470 0.008 0.000 0.328 11 S C 0.007 174.633 174.600 0.043 0.000 1.165 11 S CA 0.636 58.854 58.200 0.030 0.000 0.941 11 S CB -1.499 61.712 63.200 0.017 0.000 0.951 11 S HN 0.321 nan 8.310 nan 0.000 0.539 12 L N 0.721 121.980 121.223 0.060 0.000 2.334 12 L HA 0.535 4.880 4.340 0.008 0.000 0.275 12 L C 0.889 177.903 176.870 0.239 0.000 1.036 12 L CA -0.591 54.307 54.840 0.097 0.000 0.807 12 L CB 1.028 43.087 42.059 0.001 0.000 1.231 12 L HN 0.182 nan 8.230 nan 0.000 0.438 13 E N 2.656 122.989 120.200 0.221 0.000 2.601 13 E HA 0.799 5.154 4.350 0.008 0.000 0.250 13 E C -0.637 176.110 176.600 0.245 0.000 1.099 13 E CA -0.647 55.871 56.400 0.197 0.000 0.968 13 E CB 2.326 32.078 29.700 0.086 0.000 1.290 13 E HN 0.534 nan 8.360 nan 0.000 0.505 14 I N 0.000 120.568 120.570 -0.004 0.000 2.984 14 I HA 0.000 4.175 4.170 0.008 0.000 0.288 14 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 14 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 14 I HN 0.000 nan 8.210 nan 0.000 0.494